N-[(3R,4S)-1-(2-methoxyethyl)-4-(propan-2-yl)pyrrolidin-3-yl]-2-(3-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)acetamide

• ChemBase编号: 744386
• 分子式: C17H28N4O4
• 平均质量: 352.42862
• 单一同位素质量: 352.2110554
• SMILES: n1(c(=O)c(c[nH]c1=O)CC(=O)N[C@@H]1[C@H](CN(C1)CCOC)C(C)C)C
• Canonical SMILES: COCCN1C[C@@H]([C@H](C1)C(C)C)NC(=O)Cc1c[nH]c(=O)n(c1=O)C
• InChI: InChI=1S/C17H28N4O4/c1-11(2)13-9-21(5-6-25-4)10-14(13)19-15(22)7-12-8-18-17(24)20(3)16(12)23/h8,11,13-14H,5-7,9-10H2,1-4H3,(H,18,24)(H,19,22)/t13-,14+/m1/s1
• InChIKey: WTRSYOREAIOFFF-KGLIPLIRSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-1-(2-methoxyethyl)-4-(propan-2-yl)pyrrolidin-3-yl]-2-(3-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)acetamide
• IUPAC传统名: N-[(3R,4S)-4-isopropyl-1-(2-methoxyethyl)pyrrolidin-3-yl]-2-(1-methyl-2,6-dioxo-3H-pyrimidin-5-yl)acetamide
• 别名: N-[(3R*,4S*)-4-isopropyl-1-(2-methoxyethyl)-3-pyrrolidinyl]-2-(3-methyl-2,4-dioxo-1,2,3,4-tetrahydro-5-pyrimidinyl)acetamide

理论计算性质

JChem

• Acid pKa: 10.56666
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.6505651
• LogD (pH = 7.4): -1.9749836
• Log P: -0.6950512
• 摩尔折射率: 93.4036 cm^3
• 极化性: 36.245663 Å^3
• 极化表面积: 90.98 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.37
• LOG S: -2.09
• 极化表面积: 96.43 Å^2
• 可自由旋转的化学键: 7